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Oxidation States of Mn Atoms at Clean and Al2O3-Covered LiMn2O4(001) Surfaces
- Source :
- The Journal of Physical Chemistry - Part C; 20240101, Issue: Preprints
- Publication Year :
- 2024
-
Abstract
- The electronic structures of bulk and (001) surfaces of λ-MnO2and LiMn2O4have been studied with density functional theory. In λ-MnO2, the Mn oxidation state is +4 both in the bulk and at the (001) surface. In LiMn2O4, however, Mn atoms exhibit mixed Mn3+/Mn4+oxidation states in the bulk, while only Mn3+at the (001) surface, due to lower coordination with O atoms. The technically undesired Mn3+ions form at LixMn2O4(001) even for very small Li concentrations. Upon covering the LiMn2O4(001) surface with Al2O3, the oxidation state of surface Mn atoms changes from +3 to +4, which explains the improved performance of coated LiMn2O4cathodes in Li-ion batteries.
Details
- Language :
- English
- ISSN :
- 19327447 and 19327455
- Issue :
- Preprints
- Database :
- Supplemental Index
- Journal :
- The Journal of Physical Chemistry - Part C
- Publication Type :
- Periodical
- Accession number :
- ejs20753654
- Full Text :
- https://doi.org/10.1021/jp911746g